Role of bifurcation in the bond shifting of cyclooctatetraene
- 1 April 2002
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 23 (7) , 732-736
- https://doi.org/10.1002/jcc.10013
Abstract
The present study of the cyclooctatetraene potential energy surface shows the presence of a bifurcation (valley ridge inflection point) in the intrinsic reaction coordinate path between the two transition states of D8h and D4h symmetries. This result is of capital importance for the correct understanding of the bond shifting and ring inversion processes in this compound. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 732–736, 2002Keywords
Funding Information
- DGES (BQU2000-0646)
This publication has 20 references indexed in Scilit:
- Transition-State Spectroscopy of CyclooctatetraeneScience, 1996
- The current view of dynamic change within cyclooctatetraenesAccounts of Chemical Research, 1993
- CASSCF calculations find that a D8h geometry is the transition state for double bond shifting in cyclooctatetraeneJournal of the American Chemical Society, 1992
- An algorithm for the location of branching points on reaction pathsJournal of Computational Chemistry, 1988
- Ring inversion and bond shifting energetics in substituted chiral cyclooctatetraenesPure and Applied Chemistry, 1982
- Conformational mobility and fast bond shift in the annulenesPure and Applied Chemistry, 1971
- Ring Inversion and Bond Shift in Cyclooctatetraene DerivativesJournal of the American Chemical Society, 1964
- The Rate of Bond Change in CycloöctatetraeneJournal of the American Chemical Society, 1962
- Zur Kenntnis des Cyclo‐octatetraens (Sechste Mitteilung zur Kenntnis der Cyclooctan‐Reihe.)European Journal of Inorganic Chemistry, 1913
- Über Cyclo‐octatetraenEuropean Journal of Inorganic Chemistry, 1911